2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one

C19H9F8NO2 — CID 167523772

IUPAC2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
SMILESC#CC(C)(C)N1C(=O)C(F)(F)Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C19H9F8NO2/c1-4-18(2,3)28-9-5-7(8(20)6-10(9)30-19(26,27)17(28)29)11-12(21)14(23)16(25)15(24)13(11)22/h1,5-6H,2-3H3
InChIKeyBVTVEAUAPDSGQF-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.92
Rot. Bonds2

About 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one

2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one (PubChem CID 167523772) has the molecular formula C19H9F8NO2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
PubChem CID167523772
Molecular FormulaC19H9F8NO2
Molecular Weight435.27 g/mol
Exact Mass435.05
IUPAC Name2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
SMILESC#CC(C)(C)N1C(=O)C(F)(F)Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C19H9F8NO2/c1-4-18(2,3)28-9-5-7(8(20)6-10(9)30-19(26,27)17(28)29)11-12(21)14(23)16(25)15(24)13(11)22/h1,5-6H,2-3H3
InChIKeyBVTVEAUAPDSGQF-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one (CID 167523772) is 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one is C#CC(C)(C)N1C(=O)C(F)(F)Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc21.
What is the InChIKey of 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
The InChIKey is BVTVEAUAPDSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F8NO2/c1-4-18(2,3)28-9-5-7(8(20)6-10(9)30-19(26,27)17(28)29)11-12(21)14(23)16(25)15(24)13(11)22/h1,5-6H,2-3H3.
What are the key properties of 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one has a molecular weight of 435.27 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 167523772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).